2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid

C13H12ClNO2S — CID 62945920

IUPAC2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccs1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c1-15(8-10-3-2-6-18-10)9-4-5-11(13(16)17)12(14)7-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyOSRNKHRDVITTBB-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid

2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 62945920) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID62945920
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccs1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c1-15(8-10-3-2-6-18-10)9-4-5-11(13(16)17)12(14)7-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyOSRNKHRDVITTBB-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]ethanone
CID 79475572
2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
CID 62946231
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
4-amino-2-chloro-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527196
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106793477
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
1-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 117041417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (CID 62945920) is 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is CN(Cc1cccs1)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is OSRNKHRDVITTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-15(8-10-3-2-6-18-10)9-4-5-11(13(16)17)12(14)7-9/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 281.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 62945920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).